ES2853348T3 - Estimación de cierres de ciclos de afinidades de unión relativas y errores - Google Patents

Estimación de cierres de ciclos de afinidades de unión relativas y errores Download PDF

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Publication number
ES2853348T3
ES2853348T3 ES14769374T ES14769374T ES2853348T3 ES 2853348 T3 ES2853348 T3 ES 2853348T3 ES 14769374 T ES14769374 T ES 14769374T ES 14769374 T ES14769374 T ES 14769374T ES 2853348 T3 ES2853348 T3 ES 2853348T3
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free energy
ligands
computer
fep
binding
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ES14769374T
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English (en)
Spanish (es)
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Lingle Wang
Teng Lin
Robert Abel
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Schroedinger LLC
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Schroedinger LLC
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    • G—PHYSICS
    • G06—COMPUTING OR CALCULATING; COUNTING
    • G06N—COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N7/00—Computing arrangements based on specific mathematical models
    • G06N7/01—Probabilistic graphical models, e.g. probabilistic networks
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B40/00—ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
    • G16B40/20—Supervised data analysis
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/50—Molecular design, e.g. of drugs
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/70—Machine learning, data mining or chemometrics

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  • Engineering & Computer Science (AREA)
  • Physics & Mathematics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Health & Medical Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Theoretical Computer Science (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Medical Informatics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Biophysics (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Medicinal Chemistry (AREA)
  • Data Mining & Analysis (AREA)
  • Computing Systems (AREA)
  • Artificial Intelligence (AREA)
  • Evolutionary Computation (AREA)
  • Software Systems (AREA)
  • General Physics & Mathematics (AREA)
  • Mathematical Analysis (AREA)
  • Computer Vision & Pattern Recognition (AREA)
  • Algebra (AREA)
  • Mathematical Optimization (AREA)
  • Pure & Applied Mathematics (AREA)
  • General Engineering & Computer Science (AREA)
  • Mathematical Physics (AREA)
  • Computational Mathematics (AREA)
  • Bioethics (AREA)
  • Probability & Statistics with Applications (AREA)
  • Databases & Information Systems (AREA)
  • Epidemiology (AREA)
  • Public Health (AREA)
  • Management, Administration, Business Operations System, And Electronic Commerce (AREA)
  • Medicines That Contain Protein Lipid Enzymes And Other Medicines (AREA)
  • Apparatus For Radiation Diagnosis (AREA)
  • Investigating Strength Of Materials By Application Of Mechanical Stress (AREA)
ES14769374T 2013-03-15 2014-03-13 Estimación de cierres de ciclos de afinidades de unión relativas y errores Active ES2853348T3 (es)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US13/840,039 US20140278295A1 (en) 2013-03-15 2013-03-15 Cycle Closure Estimation of Relative Binding Affinities and Errors
PCT/US2014/025425 WO2014151310A2 (en) 2013-03-15 2014-03-13 Cycle closure estimation of relative binding affinities and errors

Publications (1)

Publication Number Publication Date
ES2853348T3 true ES2853348T3 (es) 2021-09-15

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Family Applications (2)

Application Number Title Priority Date Filing Date
ES14769374T Active ES2853348T3 (es) 2013-03-15 2014-03-13 Estimación de cierres de ciclos de afinidades de unión relativas y errores
ES20206513T Active ES2996703T3 (en) 2013-03-15 2014-03-13 Cycle closure estimation of relative binding affinities and errors

Family Applications After (1)

Application Number Title Priority Date Filing Date
ES20206513T Active ES2996703T3 (en) 2013-03-15 2014-03-13 Cycle closure estimation of relative binding affinities and errors

Country Status (6)

Country Link
US (3) US20140278295A1 (de)
EP (2) EP3836147B1 (de)
JP (1) JP6441301B2 (de)
DK (2) DK2972311T3 (de)
ES (2) ES2853348T3 (de)
WO (1) WO2014151310A2 (de)

Families Citing this family (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN107027140A (zh) * 2017-03-27 2017-08-08 武汉虹信通信技术有限责任公司 一种lte中各协议层用户实例一致性维护方法
WO2021031545A1 (zh) * 2020-02-25 2021-02-25 深圳晶泰科技有限公司 一种用于异构集群环境中的自由能微扰计算调度方法
CN111341391B (zh) * 2020-02-25 2023-12-01 深圳晶泰科技有限公司 一种用于异构集群环境中的自由能微扰计算调度方法
US11568961B2 (en) * 2020-12-16 2023-01-31 Ro5 Inc. System and method for accelerating FEP methods using a 3D-restricted variational autoencoder
CN114446411B (zh) * 2021-12-31 2025-06-06 深圳晶泰科技有限公司 增强采样方法及计算复合物的结合自由能的方法

Family Cites Families (12)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5854992A (en) * 1996-09-26 1998-12-29 President And Fellows Of Harvard College System and method for structure-based drug design that includes accurate prediction of binding free energy
US6560542B1 (en) * 2000-01-24 2003-05-06 The Cielo Institute Algorithmic design of peptides for binding and/or modulation of the functions of receptors and/or other proteins
WO2003081211A2 (en) * 2002-03-19 2003-10-02 Cengent Therapeutics, Inc. Discrete bayesian analysis of data
WO2005017807A2 (en) * 2003-08-13 2005-02-24 Iconix Pharmaceuticals, Inc. Apparatus and method for classifying multi-dimensional biological data
WO2005038618A2 (en) * 2003-10-14 2005-04-28 Verseon Lead molecule cross-reaction prediction and optimization system
EP2004837A4 (de) * 2006-03-15 2009-12-23 Univ Illinois Neutralisierungsmittel für bakterielle toxine
US8140268B2 (en) * 2006-03-31 2012-03-20 Verachem, Llc Computational method for drug discovery and receptor design
US7756674B2 (en) 2007-08-03 2010-07-13 The Trustees Of Columbia University In The City Of New York Methods of calculating differences of binding affinities between congeneric pairs of ligands by way of a displaced solvent functional
CA2782547A1 (en) * 2009-12-02 2011-06-09 The Johns Hopkins University Method for incorporating internal polar and ionizable groups in proteins
WO2012109383A2 (en) * 2011-02-08 2012-08-16 University Of Louisville Research Foundation, Inc. Method of determining protein binding characteristics of a drug candidate
US9858395B2 (en) * 2011-05-23 2018-01-02 Schrodinger, Llc Binding affinity scoring with penalty for breaking conjugation between aromatic ligand groups
EP2718464A1 (de) * 2011-06-06 2014-04-16 Imperial Innovations Limited Verfahren zur vorhersage der bindungsaffinität von tspo-kontrastmitteln an tspo

Also Published As

Publication number Publication date
DK2972311T3 (da) 2021-02-08
EP2972311A4 (de) 2016-11-30
US20250356945A1 (en) 2025-11-20
EP3836147B1 (de) 2024-10-09
ES2996703T3 (en) 2025-02-13
EP3836147A1 (de) 2021-06-16
EP2972311B1 (de) 2020-11-11
US20190026423A1 (en) 2019-01-24
EP2972311A2 (de) 2016-01-20
JP6441301B2 (ja) 2018-12-19
WO2014151310A2 (en) 2014-09-25
WO2014151310A3 (en) 2014-11-13
JP2016515273A (ja) 2016-05-26
DK3836147T3 (da) 2025-01-02
US20140278295A1 (en) 2014-09-18

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